<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-3,5-17,22-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,18-21,28-31,34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">32-33,35-36</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">37-42</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbeh-3c</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.18716365"
                        y3="-2.6343873"
                        z3="-1.67529441"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.28485193"
                        y3="-1.81620389"
                        z3="-1.53929153"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.9181768"
                        y3="-2.22260945"
                        z3="-1.15221347"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.24500032"
                        y3="-2.14244296"
                        z3="-1.92232668"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.19308544"
                        y3="-0.56360124"
                        z3="-0.9008371"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.79270711"
                        y3="-0.95841239"
                        z3="-0.55423884"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.93139008"
                        y3="-0.12571009"
                        z3="-0.41871695"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.31459971"
                        y3="0.27389427"
                        z3="-0.73706462"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82438309"
                        y3="1.15283687"
                        z3="0.18944108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.19473412"
                        y3="1.49881723"
                        z3="-0.12230279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.95359967"
                        y3="1.94348238"
                        z3="0.33890216"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.49611854"
                        y3="-0.49916824"
                        z3="-0.14528528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.57754293"
                        y3="0.83092761"
                        z3="0.40435995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.52279964"
                        y3="1.59402992"
                        z3="0.60384123"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.19890278"
                        y3="-3.09147005"
                        z3="-1.19258936"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.45458004"
                        y3="-2.70093889"
                        z3="-0.62245203"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.62463542"
                        y3="-1.31516625"
                        z3="-0.27750167"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.42430025"
                        y3="2.57542531"
                        z3="1.05319848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.86690377"
                        y3="2.91590617"
                        z3="0.80767801"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.2774248"
                        y3="-0.05900269"
                        z3="-1.10461267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.06622063"
                        y3="2.12878356"
                        z3="-0.0019151"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.42991652"
                        y3="-3.73016058"
                        z3="-0.41923485"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.0349976"
                        y3="-4.3745421"
                        z3="-1.7842859"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.28714234"
                        y3="-3.91429826"
                        z3="-2.31684434"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.22252656"
                        y3="-4.73683176"
                        z3="-2.37200793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.23541585"
                        y3="-4.96326774"
                        z3="-1.03252698"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.08936948"
                        y3="-5.2690774"
                        z3="-1.7485867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.97246656"
                        y3="-5.74370555"
                        z3="-0.884833"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.98882689"
                        y3="-6.24379679"
                        z3="-2.21003005"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.30312755"
                        y3="-5.70813085"
                        z3="-2.84483088"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.23813973"
                        y3="-4.20958042"
                        z3="-2.74239009"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.75334397"
                        y3="-3.68014208"
                        z3="0.75671061"/>
                  <atom elementType="S"
                        id="a33"
                        x3="6.05017261"
                        y3="-2.40560483"
                        z3="-2.01763487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.55065392"
                        y3="1.21545636"
                        z3="0.68009102"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.19806494"
                        y3="-0.52477944"
                        z3="-0.17213018"/>
                  <atom elementType="S"
                        id="a36"
                        x3="1.82327649"
                        y3="-1.11185687"
                        z3="3.83806616"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.09038634"
                        y3="-1.23389016"
                        z3="-2.35811463"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="2.98020866"
                        y3="-1.7288265"
                        z3="2.06025297"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="8.14681848"
                        y3="-1.84151169"
                        z3="-2.6781076"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="5.17914291"
                        y3="-1.84902039"
                        z3="0.07878629"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="0.30120607"
                        y3="0.0111132"
                        z3="2.72445339"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="5.3327301"
                        y3="-4.34751021"
                        z3="-1.01243059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a35" order="S"/>
                  <bond atomRefs2="a38 a35" order="S"/>
                  <bond atomRefs2="a38 a32" order="S"/>
                  <bond atomRefs2="a40 a32" order="S"/>
                  <bond atomRefs2="a42 a32" order="S"/>
               </bondArray>
               <formula concise="C22H10Li6S4">
                  <atomArray count="22 10 6 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.1413999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S2.6Li.2S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)24;;;;;;;;/h1-10H;;;;;;;;/rC22H10Li6S4/c23-29-27-30-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)31(27)26-32(24,25-30)28(30)31/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,35;37;38;39;40;41;42;33;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;;;/rA:42nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSSLi2Li3LiLi3LiLi2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;;s33s35;s32s35s36;s33;s32s33s35;s36;s32s33;/rC:-2.1872,-2.6344,-1.6753;-3.2849,-1.8162,-1.5393;-.9182,-2.2226,-1.1522;-4.245,-2.1424,-1.9223;-3.1931,-.5636,-.9008;-.7927,-.9584,-.5542;-1.9314,-.1257,-.4187;-4.3146,.2739,-.7371;-1.8244,1.1528,.1894;-4.1947,1.4988,-.1223;-2.9536,1.9435,.3389;.4961,-.4992,-.1453;.5775,.8309,.4044;-.5228,1.594,.6038;.1989,-3.0915,-1.1926;1.4546,-2.7009,-.6225;1.6246,-1.3152,-.2775;-.4243,2.5754,1.0532;-2.8669,2.9159,.8077;-5.2774,-.059,-1.1046;-5.0662,2.1288,-.0019;2.4299,-3.7302,-.4192;.035,-4.3745,-1.7843;-2.2871,-3.9143,-2.3168;-1.2225,-4.7368,-2.372;2.2354,-4.9633,-1.0325;1.0894,-5.2691,-1.7486;2.9725,-5.7437,-.8848;.9888,-6.2438,-2.21;-1.3031,-5.7081,-2.8448;-3.2381,-4.2096,-2.7424;3.7533,-3.6801,.7567;6.0502,-2.4056,-2.0176;1.5507,1.2155,.6801;3.1981,-.5248,-.1721;1.8233,-1.1119,3.8381;4.0904,-1.2339,-2.3581;2.9802,-1.7288,2.0603;8.1468,-1.8415,-2.6781;5.1791,-1.849,.0788;.3012,.0111,2.7245;5.3327,-4.3475,-1.0124;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,41,39,42,37,38,40,36,32,35,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.3,28.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">22 10 4 6</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="242" startLine="242">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1031" startLine="1031">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.18716365"
                                 y3="-2.6343873"
                                 z3="-1.67529441"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.28485193"
                                 y3="-1.81620389"
                                 z3="-1.53929153"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.9181768"
                                 y3="-2.22260945"
                                 z3="-1.15221347"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.24500032"
                                 y3="-2.14244296"
                                 z3="-1.92232668"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.19308544"
                                 y3="-0.56360123"
                                 z3="-0.9008371"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.79270711"
                                 y3="-0.95841239"
                                 z3="-0.55423884"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.93139008"
                                 y3="-0.12571009"
                                 z3="-0.41871695"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.31459971"
                                 y3="0.27389427"
                                 z3="-0.73706462"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8243831"
                                 y3="1.15283687"
                                 z3="0.18944108"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.19473412"
                                 y3="1.49881723"
                                 z3="-0.12230278"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.95359966"
                                 y3="1.94348238"
                                 z3="0.33890216"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.49611855"
                                 y3="-0.49916825"
                                 z3="-0.14528529"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.57754294"
                                 y3="0.83092761"
                                 z3="0.40435995"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.52279964"
                                 y3="1.59402992"
                                 z3="0.60384123"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.19890278"
                                 y3="-3.09147005"
                                 z3="-1.19258937"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.45458004"
                                 y3="-2.70093889"
                                 z3="-0.62245203"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.62463541"
                                 y3="-1.31516625"
                                 z3="-0.27750167"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.42430025"
                                 y3="2.57542531"
                                 z3="1.05319848"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.86690378"
                                 y3="2.91590617"
                                 z3="0.80767801"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.2774248"
                                 y3="-0.0590027"
                                 z3="-1.10461267"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.06622062"
                                 y3="2.12878356"
                                 z3="-0.0019151"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.42991653"
                                 y3="-3.73016058"
                                 z3="-0.41923485"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.0349976"
                                 y3="-4.3745421"
                                 z3="-1.7842859"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.28714234"
                                 y3="-3.91429825"
                                 z3="-2.31684434"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.22252656"
                                 y3="-4.73683176"
                                 z3="-2.37200793"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.23541585"
                                 y3="-4.96326773"
                                 z3="-1.03252698"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.08936948"
                                 y3="-5.2690774"
                                 z3="-1.7485867"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.97246656"
                                 y3="-5.74370555"
                                 z3="-0.884833"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.98882689"
                                 y3="-6.24379679"
                                 z3="-2.21003005"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.30312755"
                                 y3="-5.70813085"
                                 z3="-2.84483088"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.23813973"
                                 y3="-4.20958042"
                                 z3="-2.74239009"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="3.75334397"
                                 y3="-3.68014208"
                                 z3="0.75671062"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="6.05017261"
                                 y3="-2.40560483"
                                 z3="-2.01763487"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.55065392"
                                 y3="1.21545636"
                                 z3="0.68009103"/>
                           <atom elementType="S"
                                 id="a35"
                                 x3="3.19806494"
                                 y3="-0.52477944"
                                 z3="-0.17213018"/>
                           <atom elementType="S"
                                 id="a36"
                                 x3="1.82327649"
                                 y3="-1.11185687"
                                 z3="3.83806616"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="4.09038634"
                                 y3="-1.23389016"
                                 z3="-2.35811463"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="2.98020866"
                                 y3="-1.7288265"
                                 z3="2.06025297"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="8.14681847"
                                 y3="-1.84151169"
                                 z3="-2.6781076"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="5.17914291"
                                 y3="-1.84902039"
                                 z3="0.07878629"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="0.30120607"
                                 y3="0.0111132"
                                 z3="2.72445339"/>
                           <atom elementType="Li"
                                 id="a42"
                                 x3="5.33273009"
                                 y3="-4.34751021"
                                 z3="-1.01243059"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a35" order="S"/>
                           <bond atomRefs2="a38 a35" order="S"/>
                           <bond atomRefs2="a38 a32" order="S"/>
                           <bond atomRefs2="a40 a32" order="S"/>
                           <bond atomRefs2="a42 a32" order="S"/>
                        </bondArray>
                        <formula concise="C22H10Li6S4">
                           <atomArray count="22 10 6 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">434.1413999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H10S2.6Li.2S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)24;;;;;;;;/h1-10H;;;;;;;;/rC22H10Li6S4/c23-29-27-30-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)31(27)26-32(24,25-30)28(30)31/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,35;37;38;39;40;41;42;33;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;;;/rA:42nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSSLi2Li3LiLi3LiLi2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;;s33s35;s32s35s36;s33;s32s33s35;s36;s32s33;/rC:-2.1872,-2.6344,-1.6753;-3.2849,-1.8162,-1.5393;-.9182,-2.2226,-1.1522;-4.245,-2.1424,-1.9223;-3.1931,-.5636,-.9008;-.7927,-.9584,-.5542;-1.9314,-.1257,-.4187;-4.3146,.2739,-.7371;-1.8244,1.1528,.1894;-4.1947,1.4988,-.1223;-2.9536,1.9435,.3389;.4961,-.4992,-.1453;.5775,.8309,.4044;-.5228,1.594,.6038;.1989,-3.0915,-1.1926;1.4546,-2.7009,-.6225;1.6246,-1.3152,-.2775;-.4243,2.5754,1.0532;-2.8669,2.9159,.8077;-5.2774,-.059,-1.1046;-5.0662,2.1288,-.0019;2.4299,-3.7302,-.4192;.035,-4.3745,-1.7843;-2.2871,-3.9143,-2.3168;-1.2225,-4.7368,-2.372;2.2354,-4.9633,-1.0325;1.0894,-5.2691,-1.7486;2.9725,-5.7437,-.8848;.9888,-6.2438,-2.21;-1.3031,-5.7081,-2.8448;-3.2381,-4.2096,-2.7424;3.7533,-3.6801,.7567;6.0502,-2.4056,-2.0176;1.5507,1.2155,.6801;3.1981,-.5248,-.1721;1.8233,-1.1119,3.8381;4.0904,-1.2339,-2.3581;2.9802,-1.7288,2.0603;8.1468,-1.8415,-2.6781;5.1791,-1.849,.0788;.3012,.0111,2.7245;5.3327,-4.3475,-1.0124;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,41,39,42,37,38,40,36,32,35,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.3,28.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.72239454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.26339076</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.63915106</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.53089770</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.25243340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.66725620</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   860 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.72239454</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.26339076</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.63915106</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.53089770</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.25243340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.66725620</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-06T10:20:24.401</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="5292">-0.0198673159 0.0317817889 0.0517687290 -0.1407836097 0.0325975066 -0.0302616949 -0.0424886839 0.0597014429 -0.0615407050 0.0222264101 0.0126453182 0.0094281031 0.0207335793 0.0113879245 0.0074233031 -0.0132832165 0.0078330678 0.0033019899 -0.0162749841 -0.0169550687 -0.0073337693 0.0196853486 -0.0385010786 -0.0108072341 0.0356509431 0.0402763892 -0.0505527230 0.0342659548 0.0470958253 -0.0061581938 0.0657505716 0.0237359626 0.0357266026 0.0630766889 -0.0848796100 0.0371376985 -0.0764829007 0.0102733336 -0.0420826953 -0.0037527109 0.0378084474 0.0018049967 0.0480759624 0.0392608150 0.0478639840 -0.0067834257 -0.0776255293 -0.0337933534 -0.0345405797 -0.0246515492 0.1337802130 -0.0279210597 0.0330264479 0.2354273488 0.0392737563 -0.0458543989 0.0769407485 0.0514638071 0.0105816224 0.0216566673 0.0051257173 -0.0637825585 0.0010692528 -0.0437540813 -0.0003810936 -0.0019040686 0.0961214172 0.0268817139 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                  <atom elementType="H"
                        id="a18"
                        x3="-0.42430025"
                        y3="2.57542531"
                        z3="1.05319848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.86690378"
                        y3="2.91590617"
                        z3="0.80767801"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.2774248"
                        y3="-0.0590027"
                        z3="-1.10461267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.06622062"
                        y3="2.12878356"
                        z3="-0.0019151"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.42991653"
                        y3="-3.73016058"
                        z3="-0.41923485"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.0349976"
                        y3="-4.3745421"
                        z3="-1.7842859"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.28714234"
                        y3="-3.91429825"
                        z3="-2.31684434"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.22252656"
                        y3="-4.73683176"
                        z3="-2.37200793"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.23541585"
                        y3="-4.96326773"
                        z3="-1.03252698"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.08936948"
                        y3="-5.2690774"
                        z3="-1.7485867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.97246656"
                        y3="-5.74370555"
                        z3="-0.884833"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.98882689"
                        y3="-6.24379679"
                        z3="-2.21003005"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.30312755"
                        y3="-5.70813085"
                        z3="-2.84483088"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.23813973"
                        y3="-4.20958042"
                        z3="-2.74239009"/>
                  <atom elementType="S"
                        id="a32"
                        x3="3.75334397"
                        y3="-3.68014208"
                        z3="0.75671062"/>
                  <atom elementType="S"
                        id="a33"
                        x3="6.05017261"
                        y3="-2.40560483"
                        z3="-2.01763487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.55065392"
                        y3="1.21545636"
                        z3="0.68009103"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.19806494"
                        y3="-0.52477944"
                        z3="-0.17213018"/>
                  <atom elementType="S"
                        id="a36"
                        x3="1.82327649"
                        y3="-1.11185687"
                        z3="3.83806616"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.09038634"
                        y3="-1.23389016"
                        z3="-2.35811463"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="2.98020866"
                        y3="-1.7288265"
                        z3="2.06025297"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="8.14681847"
                        y3="-1.84151169"
                        z3="-2.6781076"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="5.17914291"
                        y3="-1.84902039"
                        z3="0.07878629"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="0.30120607"
                        y3="0.0111132"
                        z3="2.72445339"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="5.33273009"
                        y3="-4.34751021"
                        z3="-1.01243059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a35" order="S"/>
                  <bond atomRefs2="a38 a35" order="S"/>
                  <bond atomRefs2="a38 a32" order="S"/>
                  <bond atomRefs2="a40 a32" order="S"/>
                  <bond atomRefs2="a42 a32" order="S"/>
               </bondArray>
               <formula concise="C22H10Li6S4">
                  <atomArray count="22 10 6 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">434.1413999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S2.6Li.2S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)24;;;;;;;;/h1-10H;;;;;;;;/rC22H10Li6S4/c23-29-27-30-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)31(27)26-32(24,25-30)28(30)31/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,35;37;38;39;40;41;42;33;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;;;/rA:42nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSSLi2Li3LiLi3LiLi2/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;;s33s35;s32s35s36;s33;s32s33s35;s36;s32s33;/rC:-2.1872,-2.6344,-1.6753;-3.2849,-1.8162,-1.5393;-.9182,-2.2226,-1.1522;-4.245,-2.1424,-1.9223;-3.1931,-.5636,-.9008;-.7927,-.9584,-.5542;-1.9314,-.1257,-.4187;-4.3146,.2739,-.7371;-1.8244,1.1528,.1894;-4.1947,1.4988,-.1223;-2.9536,1.9435,.3389;.4961,-.4992,-.1453;.5775,.8309,.4044;-.5228,1.594,.6038;.1989,-3.0915,-1.1926;1.4546,-2.7009,-.6225;1.6246,-1.3152,-.2775;-.4243,2.5754,1.0532;-2.8669,2.9159,.8077;-5.2774,-.059,-1.1046;-5.0662,2.1288,-.0019;2.4299,-3.7302,-.4192;.035,-4.3745,-1.7843;-2.2871,-3.9143,-2.3168;-1.2225,-4.7368,-2.372;2.2354,-4.9633,-1.0325;1.0894,-5.2691,-1.7486;2.9725,-5.7437,-.8848;.9888,-6.2438,-2.21;-1.3031,-5.7081,-2.8448;-3.2381,-4.2096,-2.7424;3.7533,-3.6801,.7567;6.0502,-2.4056,-2.0176;1.5507,1.2155,.6801;3.1981,-.5248,-.1721;1.8233,-1.1119,3.8381;4.0904,-1.2339,-2.3581;2.9802,-1.7288,2.0603;8.1468,-1.8415,-2.6781;5.1791,-1.849,.0788;.3012,.0111,2.7245;5.3327,-4.3475,-1.0124;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,41,39,42,37,38,40,36,32,35,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,27.3,28.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">476</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">112</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">476</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">112</scalar>
               </module>
               <module cmlx:templateRef="cosmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nppa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1082</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nspa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">92</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nsph</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">32</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nps</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1621</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">697</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">10.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex2</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">4797.32</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">rsolv [A]</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">routf</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.8500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">phsran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">ampran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.10E-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cavity</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">closed</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">89.800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">refind</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">fepsi</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.9833887</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="cavityVolumeArea">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:surface">V1.0</scalar>
                        <scalar dataType="xsd:string" dictRef="t:matrix">V1.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">area</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1446.50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3406.34</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.045405</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.043122</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002283</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2479.0553380080987</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2479.0589736210</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1905327531</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1941683660</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-42</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">224.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-224.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">342.921084 -336.572803 6.348281 -728.545082 728.387341 -0.157741 -149.465388 140.038708 -9.426680</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">28.8897</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-95.006194</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">231.064381</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7843.637701 -7828.560037 15.077665 5667.008799 -5785.978205 -118.969406 2112.984926 -2294.111765 -181.126839 -2864.542425 2828.252328 -36.290097 -38.178863 -30.706674 -68.885537 1512.419882 -1471.432088 40.987794</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.20573603276799998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.294469599774</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.78972</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.295414181678</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2478.849601975232</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-112</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-112</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
